2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 617112
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-3-21-24-13-19(14-25-21)22(28)26(2)15-18-5-4-11-27(16-18)12-10-17-6-8-20(23)9-7-17/h6-9,13-14,18H,3-5,10-12,15-16H2,1-2H3
• InChIKey: FEZJJCUKDVTLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12929502
• LogD (pH = 7.4): 1.5451804
• Log P: 3.1074154
• 摩尔折射率: 110.5997 cm^3
• 极化性: 41.525276 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7